Molecule Type | heteromolecule |
Residue Name (RNME) | 0SZ8 |
Formula | C17H12BrN5 |
IUPAC InChI Key | QZDKHKKCNJUAPJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H12BrN5/c18-13-8-6-12(7-9-13)17-21-20-16-11-10-15(22-23(16)17)19-14-4-2-1-3-5-14/h1-11H,(H,19,22) |
IUPAC Name | 3-(4-bromophenyl)-N-phenyl-[1,2,4]triazolo[3,4-f]pyridazin-6-amine |
Common Name | 3-(4-Bromophenyl)-N-phenyl[1,2,4]triazolo[4,3-b]pyridazin-6-amine |
Canonical SMILES (Daylight) | Brc1ccc(cc1)c1nnc2ccc(nn12)Nc1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 326227 |
ChemSpider ID | 1119843 |
ChEMBL ID | 1490840 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 2 days, 5:28:19 (hh:mm:ss) |
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